2,7-dichloroocta-2,6-diene

C8H12Cl2 — CID 71349870

IUPAC2,7-dichloroocta-2,6-diene
SMILESCC(Cl)=CCCC=C(C)Cl
InChIInChI=1S/C8H12Cl2/c1-7(9)5-3-4-6-8(2)10/h5-6H,3-4H2,1-2H3
InChIKeyQEKBURKTKNUPJK-UHFFFAOYSA-N
MW179.09 g/mol
LogP4.05
Rot. Bonds3

About 2,7-dichloroocta-2,6-diene

2,7-dichloroocta-2,6-diene (PubChem CID 71349870) has the molecular formula C8H12Cl2 and a molecular weight of 179.09 g/mol. Its IUPAC name is 2,7-dichloroocta-2,6-diene.

Molecular Properties

Compound Name2,7-dichloroocta-2,6-diene
PubChem CID71349870
Molecular FormulaC8H12Cl2
Molecular Weight179.09 g/mol
Exact Mass178.03
IUPAC Name2,7-dichloroocta-2,6-diene
SMILESCC(Cl)=CCCC=C(C)Cl
InChIInChI=1S/C8H12Cl2/c1-7(9)5-3-4-6-8(2)10/h5-6H,3-4H2,1-2H3
InChIKeyQEKBURKTKNUPJK-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.09
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-dichloroocta-2,6-diene?
The IUPAC name of 2,7-dichloroocta-2,6-diene (CID 71349870) is 2,7-dichloroocta-2,6-diene.
What is the SMILES notation for 2,7-dichloroocta-2,6-diene?
The canonical SMILES for 2,7-dichloroocta-2,6-diene is CC(Cl)=CCCC=C(C)Cl.
What is the InChIKey of 2,7-dichloroocta-2,6-diene?
The InChIKey is QEKBURKTKNUPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2/c1-7(9)5-3-4-6-8(2)10/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,7-dichloroocta-2,6-diene?
2,7-dichloroocta-2,6-diene has a molecular weight of 179.09 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloroocta-2,6-diene is sourced from PubChem (CID 71349870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).